CID 83671213

1506806-87-6

Structural Information

Molecular Formula
C6H5F3O4
SMILES
C1(C(C1C(F)(F)F)C(=O)O)C(=O)O
InChI
InChI=1S/C6H5F3O4/c7-6(8,9)3-1(4(10)11)2(3)5(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
JVCIWCGGIJCSHA-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.01399 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02127 127.2
[M+Na]+ 221.00321 137.6
[M-H]- 197.00671 126.2
[M+NH4]+ 216.04781 140.6
[M+K]+ 236.97715 134.3
[M+H-H2O]+ 181.01125 120.4
[M+HCOO]- 243.01219 143.1
[M+CH3COO]- 257.02784 182.1
[M+Na-2H]- 218.98866 129.9
[M]+ 198.01344 126.0
[M]- 198.01454 126.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.